Ivan Franko National University of Lviv Kyryla & Mefodia str., 6, 79005, Lviv, Ukraine,

Abstract

Optimal-geometric structures of molecules was calculated with semi-empirical quantum-chemical methods. The heat of formation (ΔHf), the heat of reaction (ΔHex) was found. Numerical values of ΔHf was calculated theoretically is satisfactorily coincide with the data obtained experimentally.

Keywords

heat of formation

structure of molecules.

References

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Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids